3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid

C29H29F2NO6 — CID 171649053

About 3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid

3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 171649053) has the molecular formula C29H29F2NO6 and a molecular weight of 525.55 g/mol. Its IUPAC name is 3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid
• PubChem CID: 171649053
• Molecular Formula: C29H29F2NO6
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.20
• IUPAC Name: 3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid
• SMILES: O=C(O)CC(c1ccc2c(c1)OC(F)(F)O2)c1ccc2ccc(OCC(=O)NC3CCCCCC3)cc2c1
• InChI: InChI=1S/C29H29F2NO6/c30-29(31)37-25-12-10-20(15-26(25)38-29)24(16-28(34)35)19-8-7-18-9-11-23(14-21(18)13-19)36-17-27(33)32-22-5-3-1-2-4-6-22/h7-15,22,24H,1-6,16-17H2,(H,32,33)(H,34,35)
• InChIKey: SFGYNYHMJAUQFY-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid?

The IUPAC name of 3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid (CID 171649053) is 3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid.

What is the SMILES notation for 3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid?

The canonical SMILES for 3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid is O=C(O)CC(c1ccc2c(c1)OC(F)(F)O2)c1ccc2ccc(OCC(=O)NC3CCCCCC3)cc2c1.

What is the InChIKey of 3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid?

The InChIKey is SFGYNYHMJAUQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2NO6/c30-29(31)37-25-12-10-20(15-26(25)38-29)24(16-28(34)35)19-8-7-18-9-11-23(14-21(18)13-19)36-17-27(33)32-22-5-3-1-2-4-6-22/h7-15,22,24H,1-6,16-17H2,(H,32,33)(H,34,35).

What are the key properties of 3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid?

3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 525.55 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 171649053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).